72674922 -OEChem-04252403023D 69 74 0 1 0 0 0 0 0999 V2000 7.3299 -2.4856 0.8891 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0095 1.1958 2.4903 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 -3.3482 -0.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2152 -2.1846 -2.3446 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7429 6.4547 -0.7265 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -1.1681 0.5931 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8006 -1.8487 -0.5131 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 2.5363 0.5203 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4436 -0.3082 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -1.3285 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 1.0604 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -0.2932 1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7072 -0.7422 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5726 1.2109 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 0.1379 0.9082 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5911 -1.5792 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 -1.9972 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 2.3653 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7884 3.2641 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 0.1910 2.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 -2.2471 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 2.8813 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0395 -1.9626 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6619 4.6404 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 4.2550 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9692 -2.0655 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5818 5.1212 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2504 -1.7888 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0077 -2.3676 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 -1.5920 -1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8380 -2.8914 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8141 -0.5218 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3330 -2.1961 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5814 -1.4206 -2.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9894 -2.7271 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9656 -0.3573 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 -1.7226 -1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3937 7.2899 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5532 -1.4600 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5051 -1.1742 2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1981 -2.3607 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4154 0.5354 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5995 -0.1184 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 -0.8981 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 0.0704 -1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4296 0.2876 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5369 -1.4860 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0687 -2.4416 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8032 -2.1785 -2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 -2.8847 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8102 2.9243 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 -0.7590 2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1963 0.4138 3.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 2.2296 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5373 5.2599 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6146 4.6407 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2906 1.2088 3.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7960 -2.7385 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 -1.3529 -2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4068 -3.8830 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3633 0.3441 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8049 -1.0516 -3.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4469 -3.5856 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4042 0.6293 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6520 -1.5890 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 8.3167 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 7.0450 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 7.2752 0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4496 -1.3320 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 20 1 0 0 0 0 2 57 1 0 0 0 0 3 21 2 0 0 0 0 4 23 2 0 0 0 0 5 27 1 0 0 0 0 5 38 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 26 1 0 0 0 0 22 25 2 0 0 0 0 22 54 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 29 58 1 0 0 0 0 30 34 2 0 0 0 0 30 59 1 0 0 0 0 31 35 1 0 0 0 0 31 60 1 0 0 0 0 32 36 2 0 0 0 0 32 61 1 0 0 0 0 33 37 2 0 0 0 0 34 37 1 0 0 0 0 34 62 1 0 0 0 0 35 39 2 0 0 0 0 35 63 1 0 0 0 0 36 39 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 M END > 72674922 > 1 > 1 161 104 78 95 152 75 61 99 84 123 155 67 122 76 2 57 87 135 50 129 149 65 83 93 140 139 131 51 31 113 128 115 81 148 110 121 157 74 109 28 6 153 158 22 27 73 150 88 79 85 66 56 108 41 5 86 92 116 15 46 35 49 118 18 21 4 159 68 34 100 124 106 29 23 97 55 126 24 33 103 136 47 20 37 42 14 25 40 43 105 119 38 7 70 72 77 13 143 10 89 63 32 154 54 133 138 151 142 60 12 102 64 117 44 80 147 82 145 69 17 130 96 125 137 141 36 26 94 127 112 45 144 71 107 134 91 156 114 62 9 11 101 8 39 160 3 146 53 16 48 132 111 90 30 58 19 98 59 120 52 > 50 1 -0.19 10 0.3 11 -0.18 14 -0.33 15 0.48 16 0.3 17 0.3 19 -0.15 2 -0.68 20 0.28 21 0.54 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 0.09 27 0.08 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.19 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.28 39 -0.15 4 -0.57 5 -0.36 51 0.27 54 0.15 55 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.66 8 0.03 9 0.18 > 7.6 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 5 8 11 14 18 19 rings 6 18 19 22 24 25 27 rings 6 26 29 30 33 34 37 rings 6 28 31 32 35 36 39 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 16 17 rings > 39 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454EE6A00000001 > 118.648 > 66.151 > 10010297 198 17548705531306922967 10411042 1 18409167709848247043 10483366 6 18121234314212657852 10815517 723 18200322000888332073 11297750 10 18271799087251839392 11331351 85 18202282528678142009 11386260 185 18339628041426868837 11421498 54 18188491263973441610 11991303 11 17682955496892947253 12422481 6 17846777412768220383 12539747 167 17681814233814369640 12788726 201 18189611640346217251 13008946 267 18054229001510687233 13590594 115 18410015416729596073 13617811 41 18336551642120694740 13690498 29 18271247114981735950 13785724 45 18411987987554696485 14068700 675 18261119547500315060 14294032 229 18051707546537977640 14675019 173 18410298017140699453 14849402 71 18265905837886179935 14918310 93 17703247182037092996 14955137 171 18337112358300303023 15021287 119 18341899615080437451 15081414 286 18266168607937600469 15198563 99 18267309741988045397 15439362 3 17979642551912916924 15444296 121 18339655477530626075 15664445 248 18195530522229744468 15840311 113 17704070733700816571 16087824 20 18193838138323727477 18365409 1 17974859358462651885 19301676 85 16253083342784700774 19302320 297 18268730342342044873 2260408 40 17986948733764667489 23559900 14 18265616666249408587 24180151 214 17313115137564358826 24180151 248 18342463655966140412 24771293 8 17985814055451190954 24771750 20 17466797403530782460 3103668 31 18263081007889495477 3552219 110 18041009405531060230 4144715 1 18189904291808936211 4394409 98 17394188941984278380 4516262 110 17761487398602111293 58260988 393 18338234856915184278 6058803 2 17698436969169334543 6679774 75 16461064780761554627 6700243 42 17913237298619633798 > 756.91 15.79 7.73 1.63 9.56 21.47 -0.07 -23.9 -0.88 -0.75 2.24 -1.13 -0.67 1.23 > 1673.627 > 407.1 > 2 5 10 $$$$